3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one

C9H17N3O3 — CID 134470296

IUPAC3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCOC(C)OC(C)c1n[nH]c(=O)n1C
InChIInChI=1S/C9H17N3O3/c1-5-14-7(3)15-6(2)8-10-11-9(13)12(8)4/h6-7H,5H2,1-4H3,(H,11,13)
InChIKeyQIHMWWFFJRRYEX-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.57
Rot. Bonds5

About 3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 134470296) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID134470296
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCOC(C)OC(C)c1n[nH]c(=O)n1C
InChIInChI=1S/C9H17N3O3/c1-5-14-7(3)15-6(2)8-10-11-9(13)12(8)4/h6-7H,5H2,1-4H3,(H,11,13)
InChIKeyQIHMWWFFJRRYEX-UHFFFAOYSA-N
XLogP0.57
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(1-methoxyethyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 134470220
3-[1-(1-Ethoxyethoxy)ethyl]-4-methyl-1,5-dihydro-1,2,4-triazole
CID 151823316
5-(1-isopropoxyethyl)-4-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50971675
3-[(1R)-1-propan-2-yloxyethyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 95133018
3-[(1S)-1-propan-2-yloxyethyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 95133019
5-Diethoxymethyl-4-methyl-2,4-dihydro-[1,2,4]triazol-3-one
CID 97178608

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 134470296) is 3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one is CCOC(C)OC(C)c1n[nH]c(=O)n1C.
What is the InChIKey of 3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is QIHMWWFFJRRYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-5-14-7(3)15-6(2)8-10-11-9(13)12(8)4/h6-7H,5H2,1-4H3,(H,11,13).
What are the key properties of 3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 215.25 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 134470296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).